MMsINC Database Search


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MMsINC code: MMs02687633

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)Cc1ccc(cc1)C

InChI:

InChI=1/C14H13ClN2O/c1-10-2-4-11(5-3-10)8-14(18)17-13-7-6-12(15)9-16-13/h2-7,9H,8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0774 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.67767	SlogP: 3.22459	Reactive groups: 0

Topological Properties
Globularity: 0.0597441	Sterimol/B1: 3.51581	Sterimol/B2: 3.59589	Sterimol/B3: 3.65108
Sterimol/B4: 5.08065	Sterimol/L: 16.166

Surface and Volume Properties
Accessible surface: 501.076	Positive charged surface: 283.58	Negative charged surface: 217.496	Volume: 246.5
Hydrophobic surface: 446.618	Hydrophilic surface: 54.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.